8-acetyl-2-(1-propyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid

• ChemBase编号: 565491
• 分子式: C18H26N4O4
• 平均质量: 362.42344
• 单一同位素质量: 362.19540533
• SMILES: N1(C(=O)c2n(ncc2)CCC)C(C(=O)O)CC2(C1)CCN(C(=O)C)CC2
• Canonical SMILES: CCCn1nccc1C(=O)N1CC2(CC1C(=O)O)CCN(CC2)C(=O)C
• InChI: InChI=1S/C18H26N4O4/c1-3-8-22-14(4-7-19-22)16(24)21-12-18(11-15(21)17(25)26)5-9-20(10-6-18)13(2)23/h4,7,15H,3,5-6,8-12H2,1-2H3,(H,25,26)
• InChIKey: SINXGFWEWQRDEA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-acetyl-2-(1-propyl-1H-pyrazole-5-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• IUPAC传统名: 8-acetyl-2-(2-propylpyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
• 别名: 8-acetyl-2-[(1-propyl-1H-pyrazol-5-yl)carbonyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 3.7017772
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9912816
• LogD (pH = 7.4): -3.498165
• Log P: -0.19286145
• 摩尔折射率: 106.02 cm^3
• 极化性: 36.045643 Å^3
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -1.49
• LOG S: -1.88
• 极化表面积: 95.74 Å^2
• 可自由旋转的化学键: 4